Zr4AlH2
Alexandria ALEXAlex-ID: agm003458985 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1258_spg122
Zr3Al ZrH2
2022-02-17 16:28:34.003382
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003458985).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm003458985
data_agm003458985
_cell_length_a 6.97444
_cell_length_b 6.97428
_cell_length_c 6.94062
_cell_angle_alpha 101.59424
_cell_angle_beta 101.60665
_cell_angle_gamma 126.85392
_cell_volume 241.30814
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr1 Zr 0.94975 0.19100 0.36293 1.00000
Zr2 Zr 0.42502 0.56063 0.26219 1.00000
Zr3 Zr 0.82806 0.58682 0.63706 1.00000
Zr4 Zr 0.81067 0.17510 0.76217 1.00000
Zr5 Zr 0.41292 0.04849 0.23783 1.00000
Zr6 Zr 0.29844 0.16283 0.73780 1.00000
Zr7 Zr 0.44100 0.69970 0.86301 1.00000
Zr8 Zr 0.83669 0.57799 0.13700 1.00000
Al1 Al 0.25092 0.75093 0.50001 1.00000
Al2 Al 0.00094 0.00094 1.00000 1.00000
H1 H 0.69306 0.37409 0.81937 1.00000
H2 H 0.55471 0.87369 0.18064 1.00000
H3 H 0.62409 0.44306 0.31936 1.00000
H4 H 0.12370 0.30473 0.68063 1.00000
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